5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H17F3N6O3 — CID 5197074

IUPAC5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)18-9-14(13-2-3-16-17(8-13)33-12-32-16)27-19-10-15(28-30(18)19)20(31)26-4-1-6-29-7-5-25-11-29/h2-3,5,7-11H,1,4,6,12H2,(H,26,31)
InChIKeyZLHPOPUXCJNXOS-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.16
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5197074) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5197074
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)18-9-14(13-2-3-16-17(8-13)33-12-32-16)27-19-10-15(28-30(18)19)20(31)26-4-1-6-29-7-5-25-11-29/h2-3,5,7-11H,1,4,6,12H2,(H,26,31)
InChIKeyZLHPOPUXCJNXOS-UHFFFAOYSA-N
XLogP3.16
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
4-(azetidine-1-carbonyl)-N-[2-[3-(fluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378844
5-N-[2-[3-(fluoromethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 53468453
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-(3-methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 53468648
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381553
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
4-N-ethyl-5-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414843
4-(azetidine-1-carbonyl)-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414850
5-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,4-N,1-trimethylpyrazole-4,5-dicarboxamide
CID 165414856
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16115746
(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 16115748

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5197074) is 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCCn1ccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZLHPOPUXCJNXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c22-21(23,24)18-9-14(13-2-3-16-17(8-13)33-12-32-16)27-19-10-15(28-30(18)19)20(31)26-4-1-6-29-7-5-25-11-29/h2-3,5,7-11H,1,4,6,12H2,(H,26,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5197074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).